N-(pyridin-3-ylmethyl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214671
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCc1cnccc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NCc1cccnc1
• InChI: InChI=1S/C23H22N2O4/c1-12-8-18-21(22-20(12)13(2)15(4)28-22)14(3)17(23(27)29-18)9-19(26)25-11-16-6-5-7-24-10-16/h5-8,10H,9,11H2,1-4H3,(H,25,26)
• InChIKey: JVKQDQBKTBHBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270581
• PubChem CID: 4968047

CALCULATED PROPERTIES

• Acid pKa: 14.545529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8391542
• LogD (pH = 7.4): 2.9106796
• Log P: 2.9116933
• Molar Refractivity: 109.7019 cm^3
• Polarizability: 42.630936 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds